4-[(2S,3S,4S)-2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-4-hydroxyoxolan-3-yl]benzene-1,2-diol
PubChem CID: 101316779
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2C2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | O[C@@H]CO[C@@H][C@H]5cccccc6)O))O))))))[C@H]cccccc6)O))O)))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(CC2OCCC2C2CCCCC2)CC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3S,4S)-2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-4-hydroxyoxolan-3-yl]benzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O7 |
| Scaffold Graph Node Bond Level | c1ccc(CC2OCCC2c2ccccc2)cc1 |
| Inchi Key | OVFIRUOQFSGCID-QZWWFDLISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hydroxymetasequirin a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO |
| Compound Name | 4-[(2S,3S,4S)-2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-4-hydroxyoxolan-3-yl]benzene-1,2-diol |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O7/c18-10-3-1-8(5-12(10)20)15-14(22)7-24-17(15)16(23)9-2-4-11(19)13(21)6-9/h1-6,14-23H,7H2/t14-,15+,16+,17+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H](O1)[C@H](C2=CC(=C(C=C2)O)O)O)C3=CC(=C(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Reference:ISBN:9788185042084